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StephenNneji merged 3 commits into from
Oct 12, 2026
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Bump version to 1.0.0 #259

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Bump version to 1.0.0
StephenNneji Oct 5, 2026
9cbc64a
fix tabs in tutorial
StephenNneji Oct 5, 2026
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Add citation information
StephenNneji Oct 6, 2026
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48 changes: 48 additions & 0 deletions CITATION.cff
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abstract: <p>RasCAL-2 is a software for the analysis of multi-contrast neutron reflectometry
data. it&nbsp; is the successor to the original RasCAL software and the graphical
user interface (GUI) for the Reflectivity Algorithm Toolbox. (<a href="https://github.com/RascalSoftware/python-RAT">https://github.com/RascalSoftware/python-RAT.</a>)</p>
authors:
- affiliation: Science and Technology Facilities Council
family-names: Hughes
given-names: Arwel Vaughan
orcid: 0009-0007-1918-8401
- affiliation: ISIS Neutron and Muon Source
family-names: Room
given-names: Alex H.
orcid: 0000-0002-5314-2331
- affiliation: ISIS Neutron and Muon Source
family-names: Sharp
given-names: Paul
orcid: 0000-0003-3072-6155
- affiliation: UK Research and Innovation
family-names: Farooq
given-names: Rabiya
orcid: 0009-0008-1436-3933
- affiliation: ISIS Neutron and Muon Source
family-names: Sullivan
given-names: Michael
orcid: 0000-0003-4910-7784
- affiliation: UK Research and Innovation
family-names: Buts
given-names: Alex
- affiliation: UK Research and Innovation
family-names: Nneji
given-names: Stephen
orcid: 0000-0001-9369-1346
- affiliation: Science and Technology Facilities Council
family-names: Spencer
given-names: Jeremy
orcid: 0009-0003-0814-5749
cff-version: 1.2.0
date-released: '2026-10-06'
doi: 10.5281/zenodo.23183417
keywords:
- neutron
- reflectivity
license:
- gpl-3.0-or-later
message: If you use this software, please cite it using the metadata from this file.
title: 'RasCAL-2: A software for the analysis of multi-contrast neutron reflectometry
data'
type: software
version: 1.0.0
13 changes: 10 additions & 3 deletions README.md
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[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.23183417.svg)](https://doi.org/10.5281/zenodo.23183417)
[![license](https://img.shields.io/github/license/RascalSoftware/RasCAL-2.svg)](https://github.com/RascalSoftware/RasCAL-2/blob/master/LICENSE)
[![release](https://img.shields.io/github/release/RascalSoftware/RasCAL-2.svg)](https://github.com/RascalSoftware/RasCAL-2/releases)
[![Unit Tests](https://github.com/RascalSoftware/RasCAL-2/actions/workflows/unit_tests.yml/badge.svg)](https://github.com/RascalSoftware/RasCAL-2/actions/workflows/unit_tests.yml)



# RasCAL-2
GUI for Reflectivity Algorithm Toolbox (RAT)

This GUI is a PyQt6-based frontend to the Python RAT API available here: https://github.com/RascalSoftware/python-RAT
There is also a MATLAB API available here: https://github.com/RascalSoftware/RAT
RasCAL-2 is a software for the analysis of multi-contrast neutron reflectometry data. it is the successor
to the original RasCAL software and the graphical user interface (GUI) for the Reflectivity Algorithm Toolbox
(https://github.com/RascalSoftware/python-RAT).
27 changes: 13 additions & 14 deletions doc/source/tutorial/custom_model_fitting.rst
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Expand Up @@ -38,17 +38,16 @@ have already fitted.
13. Click **Edit Project**: in the **Experimental Parameters** Tab, navigate to the bottom and click
**Add new Bulk Out**.

.. figure:: /images/tutorial/adding_bulk_out.png
:alt: Adding Bulk Out in the Experimental Parameters Tab
.. figure:: /images/tutorial/adding_bulk_out.png
:alt: Adding Bulk Out in the Experimental Parameters Tab

14. Name this new solvent **SLD H2O** and set a **Min** value to **-0.6e-6**, a **Value** to **-0.56e-6** and
a **Max** to **-0.4e-6**.
15. Click on the **Data** tab and add (+) an additional data set. In the file dialog, navigate to the
**RasCal 2 Practical Student/DMPC data named** folder and select the data set "Si_H2O.dat" and select open.


.. figure:: /images/tutorial/adding_dataset.png
:alt: Adding a Dataset in the Data Tab
.. figure:: /images/tutorial/adding_dataset.png
:alt: Adding a Dataset in the Data Tab

16. Now navigate to the **Contrasts** tab and add a new contrast (+).
17. Name that contrast **Si H2O**. You will now need to select the experimental parameters for this background. The
Expand All @@ -58,15 +57,15 @@ have already fitted.
18. Go to the **Backgrounds** tab. Add a new Background Parameter called **Background Param 2** then Add a new
Background called **Background 2**, select **Background Param 2** as the Source for this.

.. figure:: /images/tutorial/adding_background_parameter.png
:alt: Adding a Background Parameter in the Background Tab
.. figure:: /images/tutorial/adding_background_parameter.png
:alt: Adding a Background Parameter in the Background Tab

19. Go back to the **Contrasts** Tab and select the experimental parameters for the **Si H2O** contrast.

.. hint:: These will be the same as for the **Si D2O** contrast except the Data and the Background.
.. hint:: These will be the same as for the **Si D2O** contrast except the Data and the Background.

.. figure:: /images/tutorial/editing_contrast.png
:alt: Edit a Contrast in the Contrast Tab
.. figure:: /images/tutorial/editing_contrast.png
:alt: Edit a Contrast in the Contrast Tab

20. Set the **Bulk in** to be **SLD Si** and the **Bulk out** to be the SLD of H2O. The model is the custom model as
with the **Si D2O** contrast, then **Accept changes** to the project.
Expand All @@ -75,10 +74,10 @@ have already fitted.
structure across the Si/Solution interface. Run a fit to see if how the constraint of a second contrast changes
in the fitted parameters:

.. figure:: /images/tutorial/plot_with_two_contrasts.png
:alt: Plot showing two contrasts
.. figure:: /images/tutorial/plot_with_two_contrasts.png
:alt: Plot showing two contrasts

You have now set up a custom model and simultaneously fitted multiple reflectivity data sets under differing solution
isotopic contrasts to accurately resolve an interfacial structure.
You have now set up a custom model and simultaneously fitted multiple reflectivity data sets under differing solution
isotopic contrasts to accurately resolve an interfacial structure.

22. Save the project to another folder **File > Save To Folder** so it can be used in the next section.
2 changes: 1 addition & 1 deletion rascal2/__init__.py
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RASCAL2_VERSION = "0.0.0"
RASCAL2_VERSION = "1.0.0"
2 changes: 1 addition & 1 deletion rascal2/ui/view.py
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Expand Up @@ -288,7 +288,7 @@ def show_undo_view(self):

def open_docs(self):
"""Open the documentation."""
url = QtCore.QUrl("https://rascalsoftware.github.io/RAT-Docs/dev/index.html")
url = QtCore.QUrl("https://rascalsoftware.github.io/RasCAL-2/index.html")
QtGui.QDesktopServices.openUrl(url)

def create_toolbar(self):
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